1TB6

2.5a crystal structure of the antithrombin-thrombin-heparin ternary complex

• Total interactions analyzed: 3
• Total true interactions: 2
• Strongest Interaction:
  • Chains: H-I
  • Int. Res.: 118
  • Norm. En. per Res.: -4.1323
• Hub Node: H(1)

All Interactions

Chains	Hydro. Bond Ener. (kJ/mol)	Elec. Ener. (kJ/mol)	VDW. Ener. (kJ/mol)	Tot. Stab. Ener. (kJ/mol)	#int. res.	# Short cont.	#Hydr. int.	#VDW pairs	#salt bridges	#Pot. fav. elec. int	#Pot. unfav. elec. int
L-H	-82.3131	-77.0117	251.281	91.9561	118	46	4	20614	8	47	36
H-I	-93.0644	-30.8181	-363.73	-487.6126	118	16	7	13997	5	30	28

Interface residues

• L-H: ALA132H, ALA1L, ALA22H, ARG126H, ARG137H, ARG14L, ARG1L, ARG206H, ARG4L, ARG50H, ASN159H, ASN1L, ASN204H, ASN205H, ASP116H, ASP125H, ASP14L, ASP1L, ASP21H, ASP243H, ASP49H, CYS122H, CYS1L, GLN131H, GLN1L, GLN209H, GLN239H, GLN244H, GLU13L, GLU14L, GLU1L, GLU23H, GLU247H, GLU8L, GLY133H, GLY136H, GLY1L, GLY246H, GLY25H, GLY2L, HIS119H, ILE118H, ILE14L, ILE162H, ILE238H, ILE242H, ILE24H, ILE47H, LEU105H, LEU123H, LEU129H, LEU12L, LEU130H, LEU14L, LEU160H, LEU3L, LEU46H, LEU53H, LEU6L, LYS107H, LYS10L, LYS135H, LYS14L, LYS186H, LYS202H, LYS235H, LYS236H, LYS240H, LYS9L, MET201H, MET210H, MET26H, PHE114H, PHE199H, PHE1L, PHE204H, PHE232H, PHE245H, PHE7L, PRO111H, PRO120H, PRO124H, PRO161H, PRO1L, PRO204H, PRO28H, PRO5L, SER115H, SER11L, SER129H, SER14L, SER1L, SER203H, SER20H, SER27H, SER48H, THR128H, THR14L, THR1L, TRP207H, TRP237H, TRP29H, TRP51H, TYR117H, TYR134H, TYR14L, TYR184H, TYR1L, TYR208H, VAL112H, VAL121H, VAL138H, VAL157H, VAL158H, VAL200H, VAL231H, VAL241H, VAL52H
• H-I: ALA147H, ALA183H, ALA190H, ALA195H, ALA387I, ALA391I, ALA55H, ARG173H, ARG175H, ARG221H, ARG235I, ARG35H, ARG393I, ARG399I, ARG73H, ARG97H, ASN143H, ASN147H, ASN233I, ASN396I, ASN398I, ASN60H, ASN95H, ASN98H, ASP100H, ASP102H, ASP189H, ASP194H, ASP221H, ASP60H, CYS182H, CYS191H, CYS220H, CYS317I, CYS401I, CYS42H, CYS58H, GLN151H, GLN254I, GLU146H, GLU192H, GLU217H, GLU232I, GLU237I, GLU255I, GLU313I, GLU39H, GLU97H, GLY142H, GLY148H, GLY188H, GLY193H, GLY196H, GLY197H, GLY216H, GLY219H, GLY226H, GLY256I, GLY392I, GLY43H, HIS319I, HIS57H, ILE16H, ILE174H, ILE390I, LEU160H, LEU316I, LEU33H, LEU395I, LEU40H, LEU41H, LEU59H, LEU99H, LYS149H, LYS224H, LYS226I, LYS257I, LYS275I, LYS403I, LYS60H, MET180H, MET315I, PHE227H, PHE258I, PHE402I, PHE60H, PRO152H, PRO231I, PRO37H, PRO397I, PRO60H, SER171H, SER214H, SER227I, SER230I, SER394I, THR147H, THR172H, THR234I, THR386I, TRP141H, TRP147H, TRP215H, TRP60H, TRP96H, TYR225H, TYR228H, TYR253I, TYR60H, TYR94H, VAL138H, VAL147H, VAL17H, VAL213H, VAL318I, VAL388I, VAL389I, VAL400I